! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S   -3.0727301350   0.2000687242   1.0447799832
O   -2.3288229265   0.7103754875  -2.6107591734
N   -2.3760888547  -0.1026343109  -0.4688616362
C    2.2605731035  -1.7476620993   0.5978687296
C    0.9567762996  -1.9450611529  -0.1697384022
C    3.0564959003  -0.5162664859   0.1814724653
C   -0.0685018009  -0.8420282316   0.0638981781
C    4.3996039295  -0.4091911868   0.8926320770
C   -1.3899480098  -1.1565629795  -0.6213208060
C    5.2039836718   0.8188539519   0.4860565290
C    6.5444907856   0.9127018918   1.1983619460
C   -2.7504795079   0.7686112191  -1.4621780193
C   -3.7041772732   1.7184436493  -0.9078546739
C   -3.9461639972   1.5237779676   0.3973766859
H    2.8844103794  -2.6363938427   0.4591635164
H    2.0442020024  -1.6969539325   1.6708728411
H    0.5195374180  -2.9061482833   0.1196575991
H    1.1727802932  -2.0210241786  -1.2409539333
H    2.4769337623   0.3912698342   0.3784782040
H    3.2198710403  -0.5419070113  -0.9021228615
H    0.3025592253   0.1161313116  -0.3085468230
H   -0.2275856760  -0.7200616161   1.1407911421
H    4.9899518269  -1.3103443448   0.6918135166
H    4.2363598230  -0.3917076852   1.9762671587
H   -1.8095327936  -2.0929478371  -0.2452745746
H   -1.2426494295  -1.2861626323  -1.6935881698
H    5.3668356993   0.8039067490  -0.5963491366
H    4.6183978237   1.7207819051   0.6905303527
H    6.4171213993   0.9680220808   2.2816529338
H    7.1697088697   0.0425085772   0.9869364134
H    7.1026900512   1.7981457465   0.8896308557
H   -4.1533243813   2.4974372948  -1.5049705896
H   -4.6063468840   2.0882784343   1.0397749105
*